CID 56937084

1-dodecanoyl-2-pentadecanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H88O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H88O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-22-20-17-14-11-8-5-2/h7,10,16,19,23-24,26-27,29,31,36,39,49H,4-6,8-9,11-15,17-18,20-22,25,28,30,32-35,37-38,40-48H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,31-29-,39-36-/t49-/m1/s1
InChIKey
IQQGRWPYVVVCHT-AEPCRGQGSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.6581 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.66538 298.2
[M+Na]+ 831.64732 305.3
[M-H]- 807.65082 286.4
[M+NH4]+ 826.69192 306.9
[M+K]+ 847.62126 310.5
[M+H-H2O]+ 791.65536 299.0
[M+HCOO]- 853.65630 299.3
[M+CH3COO]- 867.67195 300.2
[M+Na-2H]- 829.63277 279.9
[M]+ 808.65755 298.6
[M]- 808.65865 298.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.